N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide

C30H28N2O3S — CID 19455424

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 19455424) has the molecular formula C30H28N2O3S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 19455424
• Molecular Formula: C30H28N2O3S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.18
• IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: CC(C)(c1ccccc1)c1ccc(OCc2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1
• InChI: InChI=1S/C30H28N2O3S/c1-30(2,20-8-4-3-5-9-20)21-12-14-22(15-13-21)34-19-23-16-17-26(35-23)28(33)32-29-25(18-31)24-10-6-7-11-27(24)36-29/h3-5,8-9,12-17H,6-7,10-11,19H2,1-2H3,(H,32,33)
• InChIKey: UFTMMRPHVYPXRI-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 75.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide (CID 19455424) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide.

What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide?

The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide is CC(C)(c1ccccc1)c1ccc(OCc2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1.

What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide?

The InChIKey is UFTMMRPHVYPXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3S/c1-30(2,20-8-4-3-5-9-20)21-12-14-22(15-13-21)34-19-23-16-17-26(35-23)28(33)32-29-25(18-31)24-10-6-7-11-27(24)36-29/h3-5,8-9,12-17H,6-7,10-11,19H2,1-2H3,(H,32,33).

What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide?

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 19455424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).